(3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide

C26H34N6O3 — CID 26338842

IUPAC(3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCc2nnc([C@H](NC(=O)[C@H]3CCOC3)C(C)C)n2CC1
InChIInChI=1S/C26H34N6O3/c1-16(2)24(28-26(34)18-9-13-35-15-18)25-30-29-22-8-10-31(11-12-32(22)25)23(33)14-20-17(3)27-21-7-5-4-6-19(20)21/h4-7,16,18,24,27H,8-15H2,1-3H3,(H,28,34)/t18-,24+/m0/s1
InChIKeyCGTYDAHHBMJBSO-MHECFPHRSA-N
MW478.60 g/mol
LogP2.55
Rot. Bonds6

About (3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide

(3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide (PubChem CID 26338842) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is (3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
PubChem CID26338842
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name(3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCc2nnc([C@H](NC(=O)[C@H]3CCOC3)C(C)C)n2CC1
InChIInChI=1S/C26H34N6O3/c1-16(2)24(28-26(34)18-9-13-35-15-18)25-30-29-22-8-10-31(11-12-32(22)25)23(33)14-20-17(3)27-21-7-5-4-6-19(20)21/h4-7,16,18,24,27H,8-15H2,1-3H3,(H,28,34)/t18-,24+/m0/s1
InChIKeyCGTYDAHHBMJBSO-MHECFPHRSA-N
XLogP2.55
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 26353040
(3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 42342716
(3S)-N-[(1S)-1-[7-[(Z)-2-fluoro-3-phenylprop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 25296177
(3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
CID 42362956
(3R)-N-[(1R)-1-[7-(1-benzofuran-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 42376529
N-[1-[7-(1-benzofuran-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45221571
N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45241236
(3R)-N-[(1R)-1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 26341316
1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 42470877
N-[2-methyl-1-[7-(oxolane-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 45166451
N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45174828
N-[1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45211329

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide (CID 26338842) is (3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide is Cc1[nH]c2ccccc2c1CC(=O)N1CCc2nnc([C@H](NC(=O)[C@H]3CCOC3)C(C)C)n2CC1.
What is the InChIKey of (3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
The InChIKey is CGTYDAHHBMJBSO-MHECFPHRSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-16(2)24(28-26(34)18-9-13-35-15-18)25-30-29-22-8-10-31(11-12-32(22)25)23(33)14-20-17(3)27-21-7-5-4-6-19(20)21/h4-7,16,18,24,27H,8-15H2,1-3H3,(H,28,34)/t18-,24+/m0/s1.
What are the key properties of (3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
(3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide is sourced from PubChem (CID 26338842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).